N-[(3aS,5S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzamide

C28H44FNO5 — CID 68591748

IUPACN-[(3aS,5S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzamide
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](C)C(NC(=O)c3ccc(F)cc3)[C@H]1OC(C)(C)O2
InChIInChI=1S/C28H44FNO5/c1-5-6-7-8-9-10-11-12-13-14-19-32-20-28-25(34-27(3,4)35-28)24(21(2)33-28)30-26(31)22-15-17-23(29)18-16-22/h15-18,21,24-25H,5-14,19-20H2,1-4H3,(H,30,31)/t21-,24?,25+,28-/m0/s1
InChIKeyYSDUTMWDDRAQPA-BYDDDOFTSA-N
MW493.66 g/mol
LogP6.13
Rot. Bonds15

About N-[(3aS,5S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzamide

N-[(3aS,5S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzamide (PubChem CID 68591748) has the molecular formula C28H44FNO5 and a molecular weight of 493.66 g/mol. Its IUPAC name is N-[(3aS,5S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(3aS,5S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzamide
PubChem CID68591748
Molecular FormulaC28H44FNO5
Molecular Weight493.66 g/mol
Exact Mass493.32
IUPAC NameN-[(3aS,5S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzamide
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](C)C(NC(=O)c3ccc(F)cc3)[C@H]1OC(C)(C)O2
InChIInChI=1S/C28H44FNO5/c1-5-6-7-8-9-10-11-12-13-14-19-32-20-28-25(34-27(3,4)35-28)24(21(2)33-28)30-26(31)22-15-17-23(29)18-16-22/h15-18,21,24-25H,5-14,19-20H2,1-4H3,(H,30,31)/t21-,24?,25+,28-/m0/s1
InChIKeyYSDUTMWDDRAQPA-BYDDDOFTSA-N
XLogP6.13
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzamide?
The IUPAC name of N-[(3aS,5S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzamide (CID 68591748) is N-[(3aS,5S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(3aS,5S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(3aS,5S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzamide is CCCCCCCCCCCCOC[C@@]12O[C@@H](C)C(NC(=O)c3ccc(F)cc3)[C@H]1OC(C)(C)O2.
What is the InChIKey of N-[(3aS,5S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzamide?
The InChIKey is YSDUTMWDDRAQPA-BYDDDOFTSA-N. The full InChI is InChI=1S/C28H44FNO5/c1-5-6-7-8-9-10-11-12-13-14-19-32-20-28-25(34-27(3,4)35-28)24(21(2)33-28)30-26(31)22-15-17-23(29)18-16-22/h15-18,21,24-25H,5-14,19-20H2,1-4H3,(H,30,31)/t21-,24?,25+,28-/m0/s1.
What are the key properties of N-[(3aS,5S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzamide?
N-[(3aS,5S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzamide has a molecular weight of 493.66 g/mol, XLogP of 6.13, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzamide is sourced from PubChem (CID 68591748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).